Preferential solvation of Ca2+ in aqueous ammonia solution: Classical and combined ab initio quantum mechanical/molecular mechanical molecular dynamics simulations

2002 ◽  
Vol 4 (4) ◽  
pp. 628-634 ◽  
Author(s):  
Anan Tongraar ◽  
Kritsana Sagarik ◽  
Bernd Michael Rode
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Aqueous Ammonia ◽  
Preferential Solvation ◽  
Ammonia Solution ◽  
Quantum Mechanical ◽  
Aqueous Ammonia Solution ◽  
Dynamics Simulations

The Atomistic and Quantum Mechanical Origins of Light-Induced Defects in a-Si

1992 ◽  
Vol 258 ◽  
Author(s):  
P. A. Fedders ◽  
Y. Fu ◽  
D. A. Drabold
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Mechanical Model ◽  
Quantum Mechanical ◽  
Dangling Bond ◽  
Localized State ◽  
Dynamics Simulations ◽  
Staebler Wronski Effect ◽  
Induced Defects

ABSTRACTWe present an atomistic and quantum mechanical model of light-induced defects (the Staebler-Wronski effect). The model is based in part on our observations of molecular dynamics simulations with an ab initio code and requires a change in the charge of a well localized state in the gap, such as a dangling bond, to nucleate the new defects. Besides the new defects, a substantial rearrangement of the supercell is observed.

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